Navigation

HEAS Data Platform · Materials Science Database

Th3Bi2Sb

Alexandria ALEX

Alex-ID: agm003429892 · Space group: C2/c (#15)

Basic Information

Formula
Th3Bi2Sb
Alex-ID
agm003429892
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
403.83
ų
Cell a
7.9079
Å
Cell b
7.9159
Å
Cell c
7.9159
Å
α angle
120.15
°
β angle
99.60
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Bi2Sb
Th
6.00 · 50.0%
Bi
4.00 · 33.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.6747
eV/atom
Corrected total energy
-76.3988
eV
Raw total energy
-76.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4691
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

Th2BiSb Th2Bi Th3Bi4

Computed at

2022-02-14 05:43:09.960722

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003429892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003429892
data_agm003429892
_cell_length_a     7.90794
_cell_length_b     7.91588
_cell_length_c     7.91588
_cell_angle_alpha  120.15178
_cell_angle_beta   99.59906
_cell_angle_gamma  99.59906
_cell_volume       403.82832
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.00524 0.18598 0.34470 1.00000
  Th2 Th 0.50524 0.34470 0.18598 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.99476 0.81402 0.65530 1.00000
  Th5 Th 0.50000 0.00000 0.50000 1.00000
  Th6 Th 0.49476 0.65530 0.81402 1.00000
  Bi1 Bi 0.25000 0.91824 0.08176 1.00000
  Bi2 Bi 0.25000 0.24419 0.75581 1.00000
  Bi3 Bi 0.75000 0.08176 0.91824 1.00000
  Bi4 Bi 0.75000 0.75581 0.24419 1.00000
  Sb1 Sb 0.25000 0.58799 0.41201 1.00000
  Sb2 Sb 0.75000 0.41201 0.58799 1.00000
Get direct link